Installation

Requirements

TopSearch requires a number of standard scientific Python packages e.g. numpy, scipy and networkx. There are additional, more complex, requirements for some of the machine-learning potentials, but these are not included in the base installation and should be installed separately.

Install with pip

topsearch is available at PyPI, and we can install the latest version using pip:

pip install topsearch

Install from source

If you would like to both use and develop topsearch then it is necessary to clone the git repository. We can get the source repository with:

git clone https://github.com/IBM/topography-searcher.git

Once you have the repository we can install all the necessary requirements using:

cd topography-searcher
python -m pip install .

And to allow modifications to change the enivornment immediately use editable mode via:

python -m pip install -e .

Dependency management can additionally be performed using poetry, and we provide a poetry.lock file that contains the tested versions of the dependencies.

Test installation

We can check that the installation has been successful by running the test framework. The tests can be run by calling:

pip install pytest
pip install pytest-cov
pytest

For a successful installation we should see all tests pass.